On Fri, Jun 09, 2017, Vishal Nemaysh wrote:
> > a=loadmol2 lig.mol2
> Loading Mol2 file: ./lig.mol2
> Reading MOLECULE named 35 34 1 0 0
>
> *Fatal Error: last line read: 1 C 12.9060 59.1090
> 31.7270 c3 1 -0.086400> *
The messages above should be helpful in debugging. It looks like the
"35 34 1 0 0 " line is being taken as the molecule name: (there should be
a line above that one). That probably leads to the other error messages
shown. So, your mol2 file is not of the correct format. Double check how
it was made. Compare your mol2 file to correct examples, say in the
antechamber test suite. Learning to get around problems is an important
step in gaining experience as a computational chemist.
...good luck....dac
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Received on Fri Jun 09 2017 - 06:00:13 PDT
